2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide

C29H41N3O3S — CID 145466201

About 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide

2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 145466201) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 145466201
• Molecular Formula: C29H41N3O3S
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)CC(=O)N(C)C(CCc1nc(C(=O)NC(/C=C(\C)C=O)Cc2ccccc2)cs1)C(C)C
• InChI: InChI=1S/C29H41N3O3S/c1-7-21(4)16-28(34)32(6)26(20(2)3)13-14-27-31-25(19-36-27)29(35)30-24(15-22(5)18-33)17-23-11-9-8-10-12-23/h8-12,15,18-21,24,26H,7,13-14,16-17H2,1-6H3,(H,30,35)/b22-15+
• InChIKey: SJSHGSYFFOYGNH-PXLXIMEGSA-N
• XLogP: 5.48
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide (CID 145466201) is 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide is CCC(C)CC(=O)N(C)C(CCc1nc(C(=O)NC(/C=C(\C)C=O)Cc2ccccc2)cs1)C(C)C.

What is the InChIKey of 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is SJSHGSYFFOYGNH-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-7-21(4)16-28(34)32(6)26(20(2)3)13-14-27-31-25(19-36-27)29(35)30-24(15-22(5)18-33)17-23-11-9-8-10-12-23/h8-12,15,18-21,24,26H,7,13-14,16-17H2,1-6H3,(H,30,35)/b22-15+.

What are the key properties of 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide?

2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.73 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145466201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).